BRUSATOL

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H32O11
Molecular Weight	520.5257
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@H]4[C@@H](O)[C@@H]2O

InChI

InChIKey=ZZZYHIMVKOHVIH-VILODJCFSA-N

InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C26H32O11
Molecular Weight	520.5257
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:30:58 GMT 2025` Edited by `admin` on `Wed Apr 02 17:30:58 GMT 2025`
Record UNII	3ATY6SZ64B
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BRUSATOL

Common Name

English

NSC-172924

Preferred Name

English

Yatansin

Common Name

English

2H-3,11c?-(Epoxymethano)phenanthro[10,1-bc]pyran-3?(3a?H)-carboxylic acid, 1,4,5,6a?,7,7a?,10,11,11a,11b?-decahydro-1?,2?,4?,9-tetrahydroxy-8,11a?-dimethyl-5,10-dioxo-, methyl ester, 4-(3-methylcrotonate)

Systematic Name

English

(+)-Brusatol

Common Name

English

Crotonic acid, 3-methyl-, 4-ester with methyl 1,4,5,6a?,7,7a?,10,11,11a,11b?-decahydro-1?,2?,4?,9-tetrahydroxy-8,11a?-dimethyl-5,10-dioxo-2H-3,11c?-(epoxymethano)phenanthro[10,1-bc]pyran-3?(3a?H)-carboxylate

Systematic Name

English

Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2,16-dioxo-, methyl ester, (11?,12?,15?)-

Systematic Name

English

Code System Code Type Description

NSC

172924